[gpaw-users] Charged setups

[Michael Walter]

Dear Jens Jorgen,

Am Di., 2. Juni 2020 um 09:31 Uhr schrieb Jens Jørgen Mortensen <jjmo at dtu.dk
>:

> On 6/2/20 9:14 AM, Michael Walter via gpaw-users wrote:
> > Dear all,
> >
> > we are interested to implement charged setups.
> > It is not clear to us, where to put this as there are two generators (in
> > generator.py and generator2.py). The tests are not decisive in this
> > respect either:
> >
> > gpaw/tests$ grep 'from gpaw.atom.generator' */*.py
> > corehole/test_h2o.py:from gpaw.atom.generator2 import generate
> > gllb/test_ne.py:from gpaw.atom.generator import Generator
> > gllb/test_ne_disc.py:from gpaw.atom.generator import Generator
> > setups/lithium.py:from gpaw.atom.generator2 import generate
> > zlow/test_lb94.py:from gpaw.atom.generator import Generator
> >
> > Could someone clarify, please?
>
> Add it to generator2.py.
>
> I guess you have seen that one can already create setups with charged
> core-holes with generator2.
>

thanks for the fast answer.
Yes, that is correct. We'll check, whether we can use the core-hole
approach for this (we need to change valence occupation).

>
> Out of curiosity, what are these charged setups for?
>

they are needed to get iterative Hirshfeld partioning and charges. See e.g.
dx.doi.org/10.1021/ct400694h | J. Chem. Theory Comput. 2013, 9, 4293−4299

Best,
Michael


> Jens Jørgen
>
> > Best,
> > Michael
> >
> > --
> > ------------------------------------------
> > PD Dr Michael Walter
> > Addresses:
> > - Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
> >    Tel.: +49 761 5142 296
> > - FIT Freiburg Centre for Interactive Materials and Bioinspired
> > Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
> >    Tel: +49 761 203 95072
> > email: Michael.Walter at fmf.uni-freiburg.de
> > <mailto:Michael.Walter at fmf.uni-freiburg.de>
> > www:
> http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
> > publications:
> http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
> >
> > _______________________________________________
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> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
>
>

-- 
------------------------------------------
PD Dr Michael Walter
Addresses:
- Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
  Tel.: +49 761 5142 296
- FIT Freiburg Centre for Interactive Materials and Bioinspired
Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
  Tel: +49 761 203 95072
email: Michael.Walter at fmf.uni-freiburg.de
www: http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
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